USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 421 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 CYS SG : rot 160:sc= 0.45 USER MOD Set 1.2: A 33 CYS SG : rot -48:sc= -1.78 USER MOD Set 1.3: A 57 CYS SG : rot -61:sc= 2.04 USER MOD Set 1.4: A 60 CYS SG : rot 62:sc= 1.84 USER MOD Set 2.1: A 15 CYS SG : rot 171:sc= 1.34 USER MOD Set 2.2: A 17 CYS SG : rot -65:sc= -0.962 USER MOD Set 2.3: A 22 ASN : amide:sc= -0.53 K(o=-3.4,f=-6.7!) USER MOD Set 2.4: A 38 HIS : no HD1:sc= -3.26 K(o=-3.4,f=-5.2) USER MOD Set 2.5: A 41 CYS SG : rot 175:sc=-0.00324 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -1.42! X(o=-1.4!,f=-1.3) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.00041) USER MOD Single : A 27 MET CE :methyl -139:sc= -2.33 (180deg=-5.3!) USER MOD Single : A 34 GLN : amide:sc= -0.143 K(o=-0.14,f=-1.1!) USER MOD Single : A 40 SER OG : rot 180:sc= -0.14 USER MOD Single : A 48 ASN : amide:sc= -0.149 X(o=-0.15,f=0) USER MOD Single : A 55 TYR OH : rot -161:sc= -2.27! USER MOD Single : A 56 HIS : no HE2:sc= -2.82! C(o=-2.8!,f=-4.6!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -12.011 13.166 6.414 1.00 0.00 N ATOM 129 CA PRO A 12 -11.706 11.949 7.173 1.00 0.00 C ATOM 130 C PRO A 12 -10.512 11.192 6.600 1.00 0.00 C ATOM 131 O PRO A 12 -10.181 11.335 5.423 1.00 0.00 O ATOM 132 CB PRO A 12 -12.983 11.116 7.035 1.00 0.00 C ATOM 133 CG PRO A 12 -13.610 11.590 5.769 1.00 0.00 C ATOM 134 CD PRO A 12 -13.271 13.051 5.661 1.00 0.00 C ATOM 0 HA PRO A 12 -11.434 12.170 8.205 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.758 10.050 6.990 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.647 11.266 7.886 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.226 11.036 4.912 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.689 11.440 5.788 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.148 13.359 4.623 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -14.053 13.678 6.089 1.00 0.00 H new ATOM 142 N VAL A 13 -9.870 10.386 7.440 1.00 0.00 N ATOM 143 CA VAL A 13 -8.714 9.606 7.016 1.00 0.00 C ATOM 144 C VAL A 13 -9.143 8.361 6.248 1.00 0.00 C ATOM 145 O VAL A 13 -10.311 7.973 6.276 1.00 0.00 O ATOM 146 CB VAL A 13 -7.852 9.182 8.220 1.00 0.00 C ATOM 147 CG1 VAL A 13 -7.273 10.402 8.919 1.00 0.00 C ATOM 148 CG2 VAL A 13 -8.668 8.340 9.189 1.00 0.00 C ATOM 0 H VAL A 13 -10.131 10.256 8.417 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.122 10.246 6.362 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.023 8.575 7.855 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.667 10.082 9.767 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.652 10.961 8.220 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -8.084 11.038 9.272 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.043 8.049 10.034 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -9.518 8.920 9.549 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -9.029 7.446 8.680 1.00 0.00 H new ATOM 158 N TYR A 14 -8.190 7.737 5.564 1.00 0.00 N ATOM 159 CA TYR A 14 -8.469 6.536 4.786 1.00 0.00 C ATOM 160 C TYR A 14 -7.482 5.424 5.128 1.00 0.00 C ATOM 161 O TYR A 14 -7.874 4.283 5.374 1.00 0.00 O ATOM 162 CB TYR A 14 -8.407 6.846 3.290 1.00 0.00 C ATOM 163 CG TYR A 14 -8.842 8.253 2.944 1.00 0.00 C ATOM 164 CD1 TYR A 14 -10.033 8.773 3.436 1.00 0.00 C ATOM 165 CD2 TYR A 14 -8.063 9.061 2.125 1.00 0.00 C ATOM 166 CE1 TYR A 14 -10.435 10.057 3.123 1.00 0.00 C ATOM 167 CE2 TYR A 14 -8.456 10.346 1.808 1.00 0.00 C ATOM 168 CZ TYR A 14 -9.643 10.840 2.309 1.00 0.00 C ATOM 169 OH TYR A 14 -10.039 12.120 1.994 1.00 0.00 O ATOM 0 H TYR A 14 -7.218 8.043 5.533 1.00 0.00 H new ATOM 0 HA TYR A 14 -9.473 6.196 5.038 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.387 6.693 2.938 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -9.039 6.137 2.754 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -10.655 8.163 4.074 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -7.134 8.677 1.730 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -11.364 10.446 3.513 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.838 10.961 1.171 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.369 12.536 1.413 1.00 0.00 H new ATOM 179 N CYS A 15 -6.198 5.766 5.142 1.00 0.00 N ATOM 180 CA CYS A 15 -5.152 4.799 5.453 1.00 0.00 C ATOM 181 C CYS A 15 -5.314 4.260 6.872 1.00 0.00 C ATOM 182 O CYS A 15 -6.141 4.750 7.643 1.00 0.00 O ATOM 183 CB CYS A 15 -3.772 5.439 5.294 1.00 0.00 C ATOM 184 SG CYS A 15 -2.421 4.243 5.049 1.00 0.00 S ATOM 0 H CYS A 15 -5.857 6.706 4.941 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.242 3.967 4.754 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.796 6.122 4.445 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.557 6.038 6.179 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.331 4.878 4.734 1.00 0.00 H new ATOM 189 N LEU A 16 -4.520 3.251 7.210 1.00 0.00 N ATOM 190 CA LEU A 16 -4.574 2.645 8.536 1.00 0.00 C ATOM 191 C LEU A 16 -3.877 3.527 9.566 1.00 0.00 C ATOM 192 O LEU A 16 -4.135 3.422 10.766 1.00 0.00 O ATOM 193 CB LEU A 16 -3.926 1.259 8.512 1.00 0.00 C ATOM 194 CG LEU A 16 -4.204 0.410 7.271 1.00 0.00 C ATOM 195 CD1 LEU A 16 -3.159 -0.686 7.130 1.00 0.00 C ATOM 196 CD2 LEU A 16 -5.602 -0.188 7.336 1.00 0.00 C ATOM 0 H LEU A 16 -3.831 2.835 6.584 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.621 2.544 8.820 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.847 1.382 8.609 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.264 0.707 9.389 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.147 1.054 6.393 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.373 -1.280 6.242 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.170 -0.236 7.037 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.184 -1.328 8.011 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.782 -0.789 6.445 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.688 -0.818 8.222 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.339 0.614 7.388 1.00 0.00 H new ATOM 208 N CYS A 17 -2.993 4.399 9.090 1.00 0.00 N ATOM 209 CA CYS A 17 -2.259 5.301 9.969 1.00 0.00 C ATOM 210 C CYS A 17 -3.101 6.527 10.315 1.00 0.00 C ATOM 211 O CYS A 17 -2.581 7.532 10.801 1.00 0.00 O ATOM 212 CB CYS A 17 -0.951 5.738 9.308 1.00 0.00 C ATOM 213 SG CYS A 17 -1.154 6.403 7.624 1.00 0.00 S ATOM 0 H CYS A 17 -2.768 4.499 8.100 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.031 4.765 10.891 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.477 6.496 9.932 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.273 4.886 9.271 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.579 5.462 6.834 1.00 0.00 H new ATOM 218 N ARG A 18 -4.402 6.435 10.062 1.00 0.00 N ATOM 219 CA ARG A 18 -5.315 7.535 10.346 1.00 0.00 C ATOM 220 C ARG A 18 -4.866 8.810 9.638 1.00 0.00 C ATOM 221 O ARG A 18 -4.719 9.860 10.265 1.00 0.00 O ATOM 222 CB ARG A 18 -5.401 7.779 11.853 1.00 0.00 C ATOM 223 CG ARG A 18 -6.150 6.691 12.605 1.00 0.00 C ATOM 224 CD ARG A 18 -5.388 5.376 12.588 1.00 0.00 C ATOM 225 NE ARG A 18 -5.861 4.456 13.619 1.00 0.00 N ATOM 226 CZ ARG A 18 -5.432 4.477 14.876 1.00 0.00 C ATOM 227 NH1 ARG A 18 -4.526 5.367 15.256 1.00 0.00 N ATOM 228 NH2 ARG A 18 -5.911 3.607 15.756 1.00 0.00 N ATOM 0 H ARG A 18 -4.848 5.610 9.661 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.302 7.261 9.973 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.392 7.860 12.257 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.893 8.736 12.030 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.312 7.005 13.636 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.133 6.549 12.157 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.493 4.909 11.609 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.326 5.571 12.736 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.559 3.759 13.360 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.156 6.038 14.583 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.198 5.381 16.222 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.609 2.922 15.467 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.581 3.624 16.721 1.00 0.00 H new ATOM 242 N GLN A 19 -4.650 8.711 8.330 1.00 0.00 N ATOM 243 CA GLN A 19 -4.216 9.856 7.539 1.00 0.00 C ATOM 244 C GLN A 19 -5.124 10.057 6.330 1.00 0.00 C ATOM 245 O GLN A 19 -5.560 9.103 5.685 1.00 0.00 O ATOM 246 CB GLN A 19 -2.770 9.667 7.079 1.00 0.00 C ATOM 247 CG GLN A 19 -1.775 9.575 8.225 1.00 0.00 C ATOM 248 CD GLN A 19 -1.948 10.688 9.240 1.00 0.00 C ATOM 249 OE1 GLN A 19 -1.765 11.864 8.925 1.00 0.00 O ATOM 250 NE2 GLN A 19 -2.303 10.321 10.466 1.00 0.00 N ATOM 0 H GLN A 19 -4.768 7.850 7.796 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.276 10.744 8.168 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -2.704 8.760 6.478 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -2.491 10.499 6.432 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -1.889 8.613 8.724 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.762 9.608 7.825 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -2.444 9.334 10.682 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -2.435 11.026 11.191 1.00 0.00 H new ATOM 259 N PRO A 20 -5.418 11.327 6.014 1.00 0.00 N ATOM 260 CA PRO A 20 -6.276 11.683 4.881 1.00 0.00 C ATOM 261 C PRO A 20 -5.611 11.400 3.538 1.00 0.00 C ATOM 262 O PRO A 20 -6.125 10.626 2.731 1.00 0.00 O ATOM 263 CB PRO A 20 -6.497 13.187 5.062 1.00 0.00 C ATOM 264 CG PRO A 20 -5.313 13.654 5.835 1.00 0.00 C ATOM 265 CD PRO A 20 -4.933 12.514 6.739 1.00 0.00 C ATOM 0 HA PRO A 20 -7.198 11.101 4.869 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -6.567 13.695 4.100 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -7.424 13.389 5.598 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.490 13.915 5.169 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.551 14.547 6.412 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -3.856 12.473 6.903 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -5.401 12.605 7.719 1.00 0.00 H new ATOM 273 N TYR A 21 -4.466 12.032 3.306 1.00 0.00 N ATOM 274 CA TYR A 21 -3.731 11.849 2.060 1.00 0.00 C ATOM 275 C TYR A 21 -2.362 12.519 2.132 1.00 0.00 C ATOM 276 O TYR A 21 -2.176 13.502 2.847 1.00 0.00 O ATOM 277 CB TYR A 21 -4.528 12.418 0.885 1.00 0.00 C ATOM 278 CG TYR A 21 -3.748 12.468 -0.409 1.00 0.00 C ATOM 279 CD1 TYR A 21 -3.626 11.342 -1.214 1.00 0.00 C ATOM 280 CD2 TYR A 21 -3.133 13.642 -0.827 1.00 0.00 C ATOM 281 CE1 TYR A 21 -2.913 11.383 -2.396 1.00 0.00 C ATOM 282 CE2 TYR A 21 -2.419 13.693 -2.009 1.00 0.00 C ATOM 283 CZ TYR A 21 -2.312 12.561 -2.790 1.00 0.00 C ATOM 284 OH TYR A 21 -1.602 12.606 -3.968 1.00 0.00 O ATOM 0 H TYR A 21 -4.027 12.675 3.964 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.585 10.780 1.908 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.423 11.813 0.737 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -4.862 13.424 1.137 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.097 10.419 -0.910 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.214 14.530 -0.218 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.826 10.498 -3.009 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.948 14.614 -2.320 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.243 13.508 -4.100 1.00 0.00 H new ATOM 294 N ASN A 22 -1.406 11.977 1.384 1.00 0.00 N ATOM 295 CA ASN A 22 -0.053 12.521 1.361 1.00 0.00 C ATOM 296 C ASN A 22 0.483 12.589 -0.066 1.00 0.00 C ATOM 297 O ASN A 22 0.539 11.580 -0.768 1.00 0.00 O ATOM 298 CB ASN A 22 0.877 11.668 2.227 1.00 0.00 C ATOM 299 CG ASN A 22 0.649 11.888 3.710 1.00 0.00 C ATOM 300 OD1 ASN A 22 -0.469 11.744 4.206 1.00 0.00 O ATOM 301 ND2 ASN A 22 1.711 12.239 4.426 1.00 0.00 N ATOM 0 H ASN A 22 -1.543 11.162 0.786 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.089 13.533 1.765 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.724 10.615 1.991 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.913 11.902 1.983 1.00 0.00 H new ATOM 0 HD21 ASN A 22 1.619 12.401 5.429 1.00 0.00 H new ATOM 0 HD22 ASN A 22 2.619 12.347 3.973 1.00 0.00 H new ATOM 308 N VAL A 23 0.876 13.787 -0.488 1.00 0.00 N ATOM 309 CA VAL A 23 1.408 13.987 -1.831 1.00 0.00 C ATOM 310 C VAL A 23 2.831 13.449 -1.943 1.00 0.00 C ATOM 311 O VAL A 23 3.297 13.124 -3.034 1.00 0.00 O ATOM 312 CB VAL A 23 1.402 15.477 -2.221 1.00 0.00 C ATOM 313 CG1 VAL A 23 2.090 16.312 -1.152 1.00 0.00 C ATOM 314 CG2 VAL A 23 2.067 15.676 -3.574 1.00 0.00 C ATOM 0 H VAL A 23 0.836 14.633 0.080 1.00 0.00 H new ATOM 0 HA VAL A 23 0.760 13.438 -2.514 1.00 0.00 H new ATOM 0 HB VAL A 23 0.367 15.810 -2.298 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.076 17.362 -1.445 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.566 16.193 -0.204 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.122 15.981 -1.040 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.054 16.735 -3.834 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.098 15.327 -3.527 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.526 15.110 -4.332 1.00 0.00 H new ATOM 324 N ASN A 24 3.515 13.359 -0.807 1.00 0.00 N ATOM 325 CA ASN A 24 4.885 12.861 -0.778 1.00 0.00 C ATOM 326 C ASN A 24 4.923 11.358 -1.035 1.00 0.00 C ATOM 327 O ASN A 24 5.504 10.900 -2.020 1.00 0.00 O ATOM 328 CB ASN A 24 5.536 13.175 0.571 1.00 0.00 C ATOM 329 CG ASN A 24 6.044 14.602 0.649 1.00 0.00 C ATOM 330 OD1 ASN A 24 7.043 14.952 0.019 1.00 0.00 O ATOM 331 ND2 ASN A 24 5.358 15.433 1.425 1.00 0.00 N ATOM 0 H ASN A 24 3.143 13.624 0.105 1.00 0.00 H new ATOM 0 HA ASN A 24 5.443 13.362 -1.569 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.813 13.005 1.369 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.365 12.487 0.740 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.653 16.405 1.517 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.536 15.099 1.929 1.00 0.00 H new ATOM 338 N HIS A 25 4.299 10.594 -0.144 1.00 0.00 N ATOM 339 CA HIS A 25 4.260 9.142 -0.275 1.00 0.00 C ATOM 340 C HIS A 25 3.094 8.707 -1.158 1.00 0.00 C ATOM 341 O HIS A 25 1.934 8.987 -0.854 1.00 0.00 O ATOM 342 CB HIS A 25 4.144 8.488 1.102 1.00 0.00 C ATOM 343 CG HIS A 25 5.199 8.933 2.067 1.00 0.00 C ATOM 344 ND1 HIS A 25 4.971 9.068 3.421 1.00 0.00 N ATOM 345 CD2 HIS A 25 6.494 9.273 1.869 1.00 0.00 C ATOM 346 CE1 HIS A 25 6.080 9.474 4.013 1.00 0.00 C ATOM 347 NE2 HIS A 25 7.019 9.605 3.093 1.00 0.00 N ATOM 0 H HIS A 25 3.813 10.956 0.677 1.00 0.00 H new ATOM 0 HA HIS A 25 5.189 8.819 -0.745 1.00 0.00 H new ATOM 0 HB2 HIS A 25 3.163 8.712 1.520 1.00 0.00 H new ATOM 0 HB3 HIS A 25 4.202 7.406 0.987 1.00 0.00 H new ATOM 0 HD2 HIS A 25 7.017 9.281 0.924 1.00 0.00 H new ATOM 0 HE1 HIS A 25 6.199 9.666 5.069 1.00 0.00 H new ATOM 0 HE2 HIS A 25 7.979 9.904 3.265 1.00 0.00 H new ATOM 356 N PHE A 26 3.410 8.022 -2.252 1.00 0.00 N ATOM 357 CA PHE A 26 2.388 7.550 -3.180 1.00 0.00 C ATOM 358 C PHE A 26 1.243 6.876 -2.431 1.00 0.00 C ATOM 359 O PHE A 26 1.457 6.205 -1.422 1.00 0.00 O ATOM 360 CB PHE A 26 2.998 6.575 -4.189 1.00 0.00 C ATOM 361 CG PHE A 26 1.998 5.621 -4.778 1.00 0.00 C ATOM 362 CD1 PHE A 26 0.939 6.089 -5.539 1.00 0.00 C ATOM 363 CD2 PHE A 26 2.119 4.256 -4.572 1.00 0.00 C ATOM 364 CE1 PHE A 26 0.018 5.213 -6.082 1.00 0.00 C ATOM 365 CE2 PHE A 26 1.201 3.375 -5.113 1.00 0.00 C ATOM 366 CZ PHE A 26 0.150 3.854 -5.870 1.00 0.00 C ATOM 0 H PHE A 26 4.365 7.781 -2.518 1.00 0.00 H new ATOM 0 HA PHE A 26 1.990 8.413 -3.714 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.465 7.142 -4.994 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.788 6.005 -3.700 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.832 7.150 -5.710 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.940 3.876 -3.982 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.804 5.591 -6.672 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.306 2.313 -4.944 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.567 3.168 -6.295 1.00 0.00 H new ATOM 376 N MET A 27 0.026 7.060 -2.933 1.00 0.00 N ATOM 377 CA MET A 27 -1.154 6.469 -2.312 1.00 0.00 C ATOM 378 C MET A 27 -2.083 5.875 -3.366 1.00 0.00 C ATOM 379 O MET A 27 -2.410 6.529 -4.357 1.00 0.00 O ATOM 380 CB MET A 27 -1.902 7.518 -1.488 1.00 0.00 C ATOM 381 CG MET A 27 -1.308 7.743 -0.107 1.00 0.00 C ATOM 382 SD MET A 27 -2.371 8.742 0.953 1.00 0.00 S ATOM 383 CE MET A 27 -3.619 7.540 1.409 1.00 0.00 C ATOM 0 H MET A 27 -0.169 7.613 -3.767 1.00 0.00 H new ATOM 0 HA MET A 27 -0.824 5.667 -1.652 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.903 8.462 -2.032 1.00 0.00 H new ATOM 0 HB3 MET A 27 -2.942 7.210 -1.381 1.00 0.00 H new ATOM 0 HG2 MET A 27 -1.130 6.779 0.369 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.339 8.232 -0.208 1.00 0.00 H new ATOM 0 HE1 MET A 27 -4.602 8.011 1.391 1.00 0.00 H new ATOM 0 HE2 MET A 27 -3.601 6.711 0.701 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.414 7.165 2.412 1.00 0.00 H new ATOM 393 N ILE A 28 -2.505 4.635 -3.146 1.00 0.00 N ATOM 394 CA ILE A 28 -3.397 3.955 -4.077 1.00 0.00 C ATOM 395 C ILE A 28 -4.858 4.192 -3.710 1.00 0.00 C ATOM 396 O ILE A 28 -5.160 4.892 -2.744 1.00 0.00 O ATOM 397 CB ILE A 28 -3.127 2.439 -4.110 1.00 0.00 C ATOM 398 CG1 ILE A 28 -1.665 2.152 -3.760 1.00 0.00 C ATOM 399 CG2 ILE A 28 -3.471 1.870 -5.479 1.00 0.00 C ATOM 400 CD1 ILE A 28 -1.435 1.906 -2.285 1.00 0.00 C ATOM 0 H ILE A 28 -2.244 4.080 -2.331 1.00 0.00 H new ATOM 0 HA ILE A 28 -3.200 4.372 -5.065 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.761 1.955 -3.367 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -1.329 1.281 -4.322 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.051 2.994 -4.080 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.275 0.798 -5.487 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -4.525 2.048 -5.693 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -2.860 2.356 -6.239 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -0.377 1.709 -2.110 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -1.740 2.785 -1.718 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.022 1.046 -1.964 1.00 0.00 H new ATOM 412 N GLU A 29 -5.761 3.601 -4.487 1.00 0.00 N ATOM 413 CA GLU A 29 -7.191 3.747 -4.242 1.00 0.00 C ATOM 414 C GLU A 29 -7.878 2.385 -4.204 1.00 0.00 C ATOM 415 O GLU A 29 -7.849 1.635 -5.179 1.00 0.00 O ATOM 416 CB GLU A 29 -7.829 4.623 -5.323 1.00 0.00 C ATOM 417 CG GLU A 29 -9.323 4.825 -5.139 1.00 0.00 C ATOM 418 CD GLU A 29 -10.030 5.165 -6.436 1.00 0.00 C ATOM 419 OE1 GLU A 29 -9.511 4.793 -7.510 1.00 0.00 O ATOM 420 OE2 GLU A 29 -11.102 5.803 -6.379 1.00 0.00 O ATOM 0 H GLU A 29 -5.528 3.017 -5.290 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.321 4.227 -3.272 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.337 5.596 -5.328 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.649 4.171 -6.298 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.759 3.919 -4.719 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.492 5.624 -4.417 1.00 0.00 H new ATOM 427 N CYS A 30 -8.495 2.073 -3.069 1.00 0.00 N ATOM 428 CA CYS A 30 -9.190 0.802 -2.901 1.00 0.00 C ATOM 429 C CYS A 30 -10.526 0.810 -3.638 1.00 0.00 C ATOM 430 O CYS A 30 -11.398 1.631 -3.355 1.00 0.00 O ATOM 431 CB CYS A 30 -9.416 0.513 -1.415 1.00 0.00 C ATOM 432 SG CYS A 30 -10.388 -0.992 -1.090 1.00 0.00 S ATOM 0 H CYS A 30 -8.528 2.683 -2.252 1.00 0.00 H new ATOM 0 HA CYS A 30 -8.566 0.016 -3.327 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -8.448 0.421 -0.922 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -9.924 1.365 -0.963 1.00 0.00 H new ATOM 0 HG CYS A 30 -10.178 -1.389 0.130 1.00 0.00 H new ATOM 437 N GLY A 31 -10.678 -0.110 -4.586 1.00 0.00 N ATOM 438 CA GLY A 31 -11.910 -0.192 -5.349 1.00 0.00 C ATOM 439 C GLY A 31 -12.987 -0.978 -4.628 1.00 0.00 C ATOM 440 O GLY A 31 -13.833 -1.611 -5.261 1.00 0.00 O ATOM 0 H GLY A 31 -9.970 -0.800 -4.839 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.275 0.815 -5.554 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -11.707 -0.660 -6.312 1.00 0.00 H new ATOM 444 N LEU A 32 -12.957 -0.940 -3.301 1.00 0.00 N ATOM 445 CA LEU A 32 -13.938 -1.656 -2.492 1.00 0.00 C ATOM 446 C LEU A 32 -14.557 -0.735 -1.446 1.00 0.00 C ATOM 447 O LEU A 32 -15.777 -0.691 -1.286 1.00 0.00 O ATOM 448 CB LEU A 32 -13.285 -2.858 -1.808 1.00 0.00 C ATOM 449 CG LEU A 32 -12.667 -3.905 -2.736 1.00 0.00 C ATOM 450 CD1 LEU A 32 -11.945 -4.973 -1.930 1.00 0.00 C ATOM 451 CD2 LEU A 32 -13.736 -4.532 -3.618 1.00 0.00 C ATOM 0 H LEU A 32 -12.264 -0.421 -2.762 1.00 0.00 H new ATOM 0 HA LEU A 32 -14.730 -2.009 -3.153 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.507 -2.491 -1.138 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.035 -3.349 -1.187 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.939 -3.409 -3.378 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -11.512 -5.709 -2.607 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.153 -4.511 -1.341 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -12.652 -5.466 -1.263 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -13.279 -5.275 -4.272 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.488 -5.013 -2.992 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -14.209 -3.758 -4.223 1.00 0.00 H new ATOM 463 N CYS A 33 -13.708 0.001 -0.736 1.00 0.00 N ATOM 464 CA CYS A 33 -14.171 0.923 0.294 1.00 0.00 C ATOM 465 C CYS A 33 -13.909 2.370 -0.113 1.00 0.00 C ATOM 466 O CYS A 33 -14.306 3.303 0.584 1.00 0.00 O ATOM 467 CB CYS A 33 -13.478 0.623 1.625 1.00 0.00 C ATOM 468 SG CYS A 33 -11.662 0.745 1.562 1.00 0.00 S ATOM 0 H CYS A 33 -12.695 -0.023 -0.855 1.00 0.00 H new ATOM 0 HA CYS A 33 -15.246 0.786 0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -13.852 1.314 2.381 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -13.753 -0.381 1.947 1.00 0.00 H new ATOM 0 HG CYS A 33 -11.219 0.089 0.531 1.00 0.00 H new ATOM 473 N GLN A 34 -13.238 2.548 -1.247 1.00 0.00 N ATOM 474 CA GLN A 34 -12.923 3.880 -1.747 1.00 0.00 C ATOM 475 C GLN A 34 -12.014 4.625 -0.775 1.00 0.00 C ATOM 476 O GLN A 34 -12.192 5.820 -0.534 1.00 0.00 O ATOM 477 CB GLN A 34 -14.207 4.679 -1.977 1.00 0.00 C ATOM 478 CG GLN A 34 -15.052 4.154 -3.125 1.00 0.00 C ATOM 479 CD GLN A 34 -15.853 5.245 -3.808 1.00 0.00 C ATOM 480 OE1 GLN A 34 -15.390 6.379 -3.941 1.00 0.00 O ATOM 481 NE2 GLN A 34 -17.060 4.909 -4.245 1.00 0.00 N ATOM 0 H GLN A 34 -12.902 1.786 -1.836 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.398 3.769 -2.696 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -14.802 4.666 -1.064 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -13.948 5.719 -2.174 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -14.404 3.672 -3.857 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -15.733 3.390 -2.750 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -17.403 3.958 -4.113 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -17.644 5.602 -4.713 1.00 0.00 H new ATOM 490 N ASP A 35 -11.040 3.913 -0.219 1.00 0.00 N ATOM 491 CA ASP A 35 -10.102 4.507 0.727 1.00 0.00 C ATOM 492 C ASP A 35 -8.674 4.429 0.198 1.00 0.00 C ATOM 493 O ASP A 35 -8.233 3.381 -0.275 1.00 0.00 O ATOM 494 CB ASP A 35 -10.197 3.803 2.082 1.00 0.00 C ATOM 495 CG ASP A 35 -11.519 4.060 2.777 1.00 0.00 C ATOM 496 OD1 ASP A 35 -11.784 5.227 3.135 1.00 0.00 O ATOM 497 OD2 ASP A 35 -12.289 3.095 2.961 1.00 0.00 O ATOM 0 H ASP A 35 -10.879 2.923 -0.407 1.00 0.00 H new ATOM 0 HA ASP A 35 -10.366 5.557 0.853 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.067 2.730 1.940 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -9.382 4.141 2.722 1.00 0.00 H new ATOM 502 N TRP A 36 -7.956 5.544 0.279 1.00 0.00 N ATOM 503 CA TRP A 36 -6.578 5.601 -0.193 1.00 0.00 C ATOM 504 C TRP A 36 -5.610 5.154 0.897 1.00 0.00 C ATOM 505 O TRP A 36 -5.815 5.438 2.077 1.00 0.00 O ATOM 506 CB TRP A 36 -6.232 7.020 -0.648 1.00 0.00 C ATOM 507 CG TRP A 36 -6.966 7.443 -1.885 1.00 0.00 C ATOM 508 CD1 TRP A 36 -8.294 7.749 -1.985 1.00 0.00 C ATOM 509 CD2 TRP A 36 -6.415 7.603 -3.196 1.00 0.00 C ATOM 510 NE1 TRP A 36 -8.601 8.091 -3.280 1.00 0.00 N ATOM 511 CE2 TRP A 36 -7.466 8.010 -4.042 1.00 0.00 C ATOM 512 CE3 TRP A 36 -5.137 7.445 -3.738 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -7.274 8.258 -5.399 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -4.949 7.692 -5.084 1.00 0.00 C ATOM 515 CH2 TRP A 36 -6.012 8.096 -5.902 1.00 0.00 C ATOM 0 H TRP A 36 -8.306 6.420 0.667 1.00 0.00 H new ATOM 0 HA TRP A 36 -6.482 4.921 -1.040 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -6.460 7.718 0.158 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.159 7.084 -0.831 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -8.999 7.726 -1.167 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -9.524 8.361 -3.619 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -4.311 7.135 -3.116 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -8.093 8.567 -6.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -3.965 7.572 -5.513 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -5.832 8.283 -6.950 1.00 0.00 H new ATOM 526 N PHE A 37 -4.555 4.453 0.494 1.00 0.00 N ATOM 527 CA PHE A 37 -3.556 3.966 1.438 1.00 0.00 C ATOM 528 C PHE A 37 -2.145 4.216 0.913 1.00 0.00 C ATOM 529 O PHE A 37 -1.921 4.272 -0.297 1.00 0.00 O ATOM 530 CB PHE A 37 -3.757 2.472 1.700 1.00 0.00 C ATOM 531 CG PHE A 37 -5.107 2.140 2.267 1.00 0.00 C ATOM 532 CD1 PHE A 37 -6.239 2.185 1.469 1.00 0.00 C ATOM 533 CD2 PHE A 37 -5.246 1.783 3.599 1.00 0.00 C ATOM 534 CE1 PHE A 37 -7.483 1.879 1.988 1.00 0.00 C ATOM 535 CE2 PHE A 37 -6.487 1.476 4.123 1.00 0.00 C ATOM 536 CZ PHE A 37 -7.607 1.525 3.317 1.00 0.00 C ATOM 0 H PHE A 37 -4.370 4.210 -0.479 1.00 0.00 H new ATOM 0 HA PHE A 37 -3.679 4.512 2.373 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.619 1.926 0.767 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -2.987 2.125 2.389 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.148 2.462 0.429 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.374 1.744 4.235 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -8.357 1.917 1.355 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -6.581 1.198 5.162 1.00 0.00 H new ATOM 0 HZ PHE A 37 -8.578 1.287 3.725 1.00 0.00 H new ATOM 546 N HIS A 38 -1.196 4.366 1.832 1.00 0.00 N ATOM 547 CA HIS A 38 0.194 4.611 1.463 1.00 0.00 C ATOM 548 C HIS A 38 0.864 3.324 0.990 1.00 0.00 C ATOM 549 O HIS A 38 0.934 2.341 1.726 1.00 0.00 O ATOM 550 CB HIS A 38 0.963 5.194 2.648 1.00 0.00 C ATOM 551 CG HIS A 38 0.451 6.529 3.096 1.00 0.00 C ATOM 552 ND1 HIS A 38 -0.064 6.753 4.355 1.00 0.00 N ATOM 553 CD2 HIS A 38 0.380 7.713 2.445 1.00 0.00 C ATOM 554 CE1 HIS A 38 -0.433 8.017 4.459 1.00 0.00 C ATOM 555 NE2 HIS A 38 -0.174 8.622 3.313 1.00 0.00 N ATOM 0 H HIS A 38 -1.364 4.322 2.837 1.00 0.00 H new ATOM 0 HA HIS A 38 0.206 5.329 0.643 1.00 0.00 H new ATOM 0 HB2 HIS A 38 0.912 4.495 3.483 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.014 5.290 2.377 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.699 7.907 1.432 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -0.872 8.478 5.332 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -0.356 9.604 3.107 1.00 0.00 H new ATOM 563 N GLY A 39 1.356 3.339 -0.246 1.00 0.00 N ATOM 564 CA GLY A 39 2.014 2.168 -0.796 1.00 0.00 C ATOM 565 C GLY A 39 2.966 1.521 0.189 1.00 0.00 C ATOM 566 O GLY A 39 3.316 0.349 0.048 1.00 0.00 O ATOM 0 H GLY A 39 1.311 4.140 -0.875 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.261 1.441 -1.099 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.563 2.452 -1.694 1.00 0.00 H new ATOM 570 N SER A 40 3.390 2.286 1.191 1.00 0.00 N ATOM 571 CA SER A 40 4.312 1.782 2.201 1.00 0.00 C ATOM 572 C SER A 40 3.559 1.058 3.312 1.00 0.00 C ATOM 573 O SER A 40 3.977 -0.004 3.773 1.00 0.00 O ATOM 574 CB SER A 40 5.134 2.930 2.790 1.00 0.00 C ATOM 575 OG SER A 40 4.371 3.678 3.721 1.00 0.00 O ATOM 0 H SER A 40 3.109 3.257 1.324 1.00 0.00 H new ATOM 0 HA SER A 40 4.985 1.072 1.720 1.00 0.00 H new ATOM 0 HB2 SER A 40 6.022 2.531 3.280 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.478 3.584 1.989 1.00 0.00 H new ATOM 0 HG SER A 40 4.919 4.405 4.084 1.00 0.00 H new ATOM 581 N CYS A 41 2.444 1.641 3.739 1.00 0.00 N ATOM 582 CA CYS A 41 1.630 1.055 4.797 1.00 0.00 C ATOM 583 C CYS A 41 0.982 -0.245 4.327 1.00 0.00 C ATOM 584 O CYS A 41 0.725 -1.147 5.125 1.00 0.00 O ATOM 585 CB CYS A 41 0.551 2.042 5.246 1.00 0.00 C ATOM 586 SG CYS A 41 1.186 3.445 6.220 1.00 0.00 S ATOM 0 H CYS A 41 2.083 2.520 3.368 1.00 0.00 H new ATOM 0 HA CYS A 41 2.282 0.832 5.641 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.037 2.428 4.365 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -0.191 1.508 5.839 1.00 0.00 H new ATOM 0 HG CYS A 41 0.218 4.277 6.465 1.00 0.00 H new ATOM 591 N VAL A 42 0.720 -0.333 3.027 1.00 0.00 N ATOM 592 CA VAL A 42 0.103 -1.521 2.450 1.00 0.00 C ATOM 593 C VAL A 42 1.145 -2.411 1.781 1.00 0.00 C ATOM 594 O VAL A 42 1.086 -3.636 1.878 1.00 0.00 O ATOM 595 CB VAL A 42 -0.977 -1.148 1.418 1.00 0.00 C ATOM 596 CG1 VAL A 42 -2.032 -0.252 2.048 1.00 0.00 C ATOM 597 CG2 VAL A 42 -0.347 -0.474 0.208 1.00 0.00 C ATOM 0 H VAL A 42 0.926 0.405 2.353 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.363 -2.066 3.271 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.466 -2.063 1.083 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.787 0.001 1.303 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.504 -0.775 2.880 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.563 0.661 2.413 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.125 -0.217 -0.511 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.169 0.433 0.524 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.367 -1.154 -0.257 1.00 0.00 H new ATOM 607 N GLY A 43 2.101 -1.785 1.100 1.00 0.00 N ATOM 608 CA GLY A 43 3.143 -2.535 0.424 1.00 0.00 C ATOM 609 C GLY A 43 2.959 -2.557 -1.080 1.00 0.00 C ATOM 610 O GLY A 43 3.226 -3.568 -1.730 1.00 0.00 O ATOM 0 H GLY A 43 2.172 -0.772 1.005 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.113 -2.098 0.662 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.153 -3.558 0.801 1.00 0.00 H new ATOM 614 N ILE A 44 2.499 -1.441 -1.635 1.00 0.00 N ATOM 615 CA ILE A 44 2.279 -1.337 -3.072 1.00 0.00 C ATOM 616 C ILE A 44 3.070 -0.177 -3.667 1.00 0.00 C ATOM 617 O ILE A 44 2.927 0.968 -3.240 1.00 0.00 O ATOM 618 CB ILE A 44 0.786 -1.147 -3.401 1.00 0.00 C ATOM 619 CG1 ILE A 44 0.000 -2.411 -3.047 1.00 0.00 C ATOM 620 CG2 ILE A 44 0.608 -0.800 -4.871 1.00 0.00 C ATOM 621 CD1 ILE A 44 -1.497 -2.252 -3.194 1.00 0.00 C ATOM 0 H ILE A 44 2.271 -0.596 -1.111 1.00 0.00 H new ATOM 0 HA ILE A 44 2.624 -2.273 -3.512 1.00 0.00 H new ATOM 0 HB ILE A 44 0.399 -0.321 -2.804 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.335 -3.228 -3.686 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.228 -2.695 -2.020 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.452 -0.669 -5.088 1.00 0.00 H new ATOM 0 HG22 ILE A 44 1.141 0.124 -5.094 1.00 0.00 H new ATOM 0 HG23 ILE A 44 1.007 -1.606 -5.486 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.990 -3.187 -2.927 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.845 -1.457 -2.535 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -1.736 -1.998 -4.227 1.00 0.00 H new ATOM 633 N GLU A 45 3.904 -0.482 -4.657 1.00 0.00 N ATOM 634 CA GLU A 45 4.717 0.536 -5.311 1.00 0.00 C ATOM 635 C GLU A 45 3.927 1.240 -6.410 1.00 0.00 C ATOM 636 O GLU A 45 3.012 0.663 -6.997 1.00 0.00 O ATOM 637 CB GLU A 45 5.983 -0.091 -5.900 1.00 0.00 C ATOM 638 CG GLU A 45 7.136 -0.172 -4.914 1.00 0.00 C ATOM 639 CD GLU A 45 7.249 1.064 -4.045 1.00 0.00 C ATOM 640 OE1 GLU A 45 6.613 1.096 -2.971 1.00 0.00 O ATOM 641 OE2 GLU A 45 7.976 2.001 -4.438 1.00 0.00 O ATOM 0 H GLU A 45 4.034 -1.425 -5.023 1.00 0.00 H new ATOM 0 HA GLU A 45 5.001 1.274 -4.561 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.750 -1.094 -6.257 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.297 0.490 -6.767 1.00 0.00 H new ATOM 0 HG2 GLU A 45 7.004 -1.048 -4.278 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.068 -0.313 -5.462 1.00 0.00 H new ATOM 648 N GLU A 46 4.286 2.491 -6.681 1.00 0.00 N ATOM 649 CA GLU A 46 3.610 3.274 -7.708 1.00 0.00 C ATOM 650 C GLU A 46 3.819 2.658 -9.089 1.00 0.00 C ATOM 651 O GLU A 46 2.947 2.737 -9.953 1.00 0.00 O ATOM 652 CB GLU A 46 4.119 4.717 -7.700 1.00 0.00 C ATOM 653 CG GLU A 46 3.365 5.635 -8.647 1.00 0.00 C ATOM 654 CD GLU A 46 4.083 6.950 -8.880 1.00 0.00 C ATOM 655 OE1 GLU A 46 4.395 7.639 -7.886 1.00 0.00 O ATOM 656 OE2 GLU A 46 4.332 7.290 -10.055 1.00 0.00 O ATOM 0 H GLU A 46 5.041 2.983 -6.204 1.00 0.00 H new ATOM 0 HA GLU A 46 2.543 3.271 -7.485 1.00 0.00 H new ATOM 0 HB2 GLU A 46 4.045 5.114 -6.687 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.176 4.722 -7.968 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.223 5.129 -9.602 1.00 0.00 H new ATOM 0 HG3 GLU A 46 2.373 5.834 -8.241 1.00 0.00 H new ATOM 663 N GLU A 47 4.981 2.044 -9.286 1.00 0.00 N ATOM 664 CA GLU A 47 5.305 1.415 -10.561 1.00 0.00 C ATOM 665 C GLU A 47 4.377 0.237 -10.838 1.00 0.00 C ATOM 666 O GLU A 47 4.114 -0.103 -11.991 1.00 0.00 O ATOM 667 CB GLU A 47 6.761 0.945 -10.568 1.00 0.00 C ATOM 668 CG GLU A 47 7.012 -0.270 -9.689 1.00 0.00 C ATOM 669 CD GLU A 47 8.440 -0.340 -9.185 1.00 0.00 C ATOM 670 OE1 GLU A 47 9.086 0.725 -9.083 1.00 0.00 O ATOM 671 OE2 GLU A 47 8.913 -1.458 -8.893 1.00 0.00 O ATOM 0 H GLU A 47 5.713 1.969 -8.580 1.00 0.00 H new ATOM 0 HA GLU A 47 5.167 2.156 -11.348 1.00 0.00 H new ATOM 0 HB2 GLU A 47 7.053 0.709 -11.591 1.00 0.00 H new ATOM 0 HB3 GLU A 47 7.400 1.763 -10.234 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.331 -0.245 -8.838 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.785 -1.175 -10.253 1.00 0.00 H new ATOM 678 N ASN A 48 3.884 -0.384 -9.771 1.00 0.00 N ATOM 679 CA ASN A 48 2.985 -1.526 -9.899 1.00 0.00 C ATOM 680 C ASN A 48 1.531 -1.069 -9.965 1.00 0.00 C ATOM 681 O ASN A 48 0.699 -1.706 -10.610 1.00 0.00 O ATOM 682 CB ASN A 48 3.177 -2.485 -8.723 1.00 0.00 C ATOM 683 CG ASN A 48 4.316 -3.460 -8.951 1.00 0.00 C ATOM 684 OD1 ASN A 48 4.141 -4.500 -9.586 1.00 0.00 O ATOM 685 ND2 ASN A 48 5.493 -3.126 -8.432 1.00 0.00 N ATOM 0 H ASN A 48 4.092 -0.116 -8.809 1.00 0.00 H new ATOM 0 HA ASN A 48 3.226 -2.045 -10.827 1.00 0.00 H new ATOM 0 HB2 ASN A 48 3.370 -1.910 -7.817 1.00 0.00 H new ATOM 0 HB3 ASN A 48 2.254 -3.041 -8.557 1.00 0.00 H new ATOM 0 HD21 ASN A 48 6.297 -3.742 -8.553 1.00 0.00 H new ATOM 0 HD22 ASN A 48 5.592 -2.254 -7.913 1.00 0.00 H new ATOM 692 N ALA A 49 1.233 0.039 -9.295 1.00 0.00 N ATOM 693 CA ALA A 49 -0.119 0.583 -9.280 1.00 0.00 C ATOM 694 C ALA A 49 -0.656 0.759 -10.696 1.00 0.00 C ATOM 695 O ALA A 49 -1.785 0.372 -10.996 1.00 0.00 O ATOM 696 CB ALA A 49 -0.147 1.909 -8.534 1.00 0.00 C ATOM 0 H ALA A 49 1.910 0.578 -8.755 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.763 -0.127 -8.761 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.163 2.303 -8.531 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.186 1.756 -7.507 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.516 2.619 -9.029 1.00 0.00 H new ATOM 702 N VAL A 50 0.162 1.347 -11.565 1.00 0.00 N ATOM 703 CA VAL A 50 -0.231 1.574 -12.950 1.00 0.00 C ATOM 704 C VAL A 50 -0.753 0.293 -13.591 1.00 0.00 C ATOM 705 O VAL A 50 -1.496 0.335 -14.572 1.00 0.00 O ATOM 706 CB VAL A 50 0.946 2.111 -13.786 1.00 0.00 C ATOM 707 CG1 VAL A 50 2.035 1.056 -13.915 1.00 0.00 C ATOM 708 CG2 VAL A 50 0.464 2.561 -15.157 1.00 0.00 C ATOM 0 H VAL A 50 1.100 1.674 -11.333 1.00 0.00 H new ATOM 0 HA VAL A 50 -1.027 2.319 -12.935 1.00 0.00 H new ATOM 0 HB VAL A 50 1.369 2.975 -13.273 1.00 0.00 H new ATOM 0 HG11 VAL A 50 2.858 1.453 -14.509 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.400 0.786 -12.924 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.628 0.171 -14.405 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.309 2.937 -15.734 1.00 0.00 H new ATOM 0 HG22 VAL A 50 0.015 1.717 -15.680 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -0.277 3.352 -15.041 1.00 0.00 H new ATOM 718 N ASP A 51 -0.358 -0.845 -13.031 1.00 0.00 N ATOM 719 CA ASP A 51 -0.787 -2.140 -13.546 1.00 0.00 C ATOM 720 C ASP A 51 -1.947 -2.695 -12.724 1.00 0.00 C ATOM 721 O ASP A 51 -2.672 -3.582 -13.176 1.00 0.00 O ATOM 722 CB ASP A 51 0.380 -3.129 -13.537 1.00 0.00 C ATOM 723 CG ASP A 51 1.354 -2.885 -14.673 1.00 0.00 C ATOM 724 OD1 ASP A 51 0.908 -2.854 -15.840 1.00 0.00 O ATOM 725 OD2 ASP A 51 2.561 -2.725 -14.396 1.00 0.00 O ATOM 0 H ASP A 51 0.259 -0.897 -12.220 1.00 0.00 H new ATOM 0 HA ASP A 51 -1.127 -2.000 -14.572 1.00 0.00 H new ATOM 0 HB2 ASP A 51 0.909 -3.054 -12.587 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -0.008 -4.145 -13.607 1.00 0.00 H new ATOM 730 N ILE A 52 -2.114 -2.169 -11.516 1.00 0.00 N ATOM 731 CA ILE A 52 -3.184 -2.612 -10.631 1.00 0.00 C ATOM 732 C ILE A 52 -4.518 -1.987 -11.026 1.00 0.00 C ATOM 733 O ILE A 52 -4.842 -0.875 -10.607 1.00 0.00 O ATOM 734 CB ILE A 52 -2.881 -2.264 -9.162 1.00 0.00 C ATOM 735 CG1 ILE A 52 -1.628 -3.002 -8.688 1.00 0.00 C ATOM 736 CG2 ILE A 52 -4.072 -2.609 -8.280 1.00 0.00 C ATOM 737 CD1 ILE A 52 -1.149 -2.564 -7.321 1.00 0.00 C ATOM 0 H ILE A 52 -1.522 -1.435 -11.127 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.249 -3.695 -10.732 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.697 -1.192 -9.088 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.833 -4.072 -8.666 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.828 -2.845 -9.412 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -3.843 -2.357 -7.244 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -4.943 -2.042 -8.607 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.284 -3.675 -8.356 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.257 -3.129 -7.050 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.912 -1.500 -7.342 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -1.932 -2.747 -6.585 1.00 0.00 H new ATOM 749 N ASP A 53 -5.287 -2.709 -11.833 1.00 0.00 N ATOM 750 CA ASP A 53 -6.588 -2.226 -12.283 1.00 0.00 C ATOM 751 C ASP A 53 -7.475 -1.867 -11.094 1.00 0.00 C ATOM 752 O ASP A 53 -8.145 -0.834 -11.097 1.00 0.00 O ATOM 753 CB ASP A 53 -7.276 -3.283 -13.148 1.00 0.00 C ATOM 754 CG ASP A 53 -8.130 -2.670 -14.241 1.00 0.00 C ATOM 755 OD1 ASP A 53 -8.926 -1.759 -13.931 1.00 0.00 O ATOM 756 OD2 ASP A 53 -8.001 -3.100 -15.406 1.00 0.00 O ATOM 0 H ASP A 53 -5.033 -3.630 -12.189 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.429 -1.327 -12.879 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -6.521 -3.927 -13.599 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.899 -3.916 -12.516 1.00 0.00 H new ATOM 761 N ILE A 54 -7.475 -2.728 -10.082 1.00 0.00 N ATOM 762 CA ILE A 54 -8.280 -2.501 -8.888 1.00 0.00 C ATOM 763 C ILE A 54 -7.513 -2.887 -7.627 1.00 0.00 C ATOM 764 O ILE A 54 -7.324 -4.070 -7.341 1.00 0.00 O ATOM 765 CB ILE A 54 -9.598 -3.296 -8.938 1.00 0.00 C ATOM 766 CG1 ILE A 54 -10.319 -3.047 -10.264 1.00 0.00 C ATOM 767 CG2 ILE A 54 -10.489 -2.918 -7.764 1.00 0.00 C ATOM 768 CD1 ILE A 54 -11.613 -3.818 -10.402 1.00 0.00 C ATOM 0 H ILE A 54 -6.927 -3.588 -10.065 1.00 0.00 H new ATOM 0 HA ILE A 54 -8.509 -1.436 -8.859 1.00 0.00 H new ATOM 0 HB ILE A 54 -9.368 -4.359 -8.866 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -10.528 -1.982 -10.360 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -9.655 -3.317 -11.085 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -11.417 -3.488 -7.813 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -9.974 -3.142 -6.830 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -10.715 -1.853 -7.807 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -12.070 -3.593 -11.366 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -11.408 -4.887 -10.338 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -12.295 -3.531 -9.602 1.00 0.00 H new ATOM 780 N TYR A 55 -7.077 -1.883 -6.876 1.00 0.00 N ATOM 781 CA TYR A 55 -6.330 -2.117 -5.645 1.00 0.00 C ATOM 782 C TYR A 55 -7.268 -2.495 -4.503 1.00 0.00 C ATOM 783 O TYR A 55 -8.326 -1.890 -4.327 1.00 0.00 O ATOM 784 CB TYR A 55 -5.525 -0.872 -5.268 1.00 0.00 C ATOM 785 CG TYR A 55 -5.260 -0.749 -3.785 1.00 0.00 C ATOM 786 CD1 TYR A 55 -4.750 -1.819 -3.059 1.00 0.00 C ATOM 787 CD2 TYR A 55 -5.519 0.437 -3.109 1.00 0.00 C ATOM 788 CE1 TYR A 55 -4.507 -1.711 -1.703 1.00 0.00 C ATOM 789 CE2 TYR A 55 -5.278 0.554 -1.754 1.00 0.00 C ATOM 790 CZ TYR A 55 -4.773 -0.522 -1.055 1.00 0.00 C ATOM 791 OH TYR A 55 -4.531 -0.410 0.295 1.00 0.00 O ATOM 0 H TYR A 55 -7.228 -0.899 -7.097 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.644 -2.946 -5.818 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -4.573 -0.891 -5.798 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -6.062 0.014 -5.607 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -4.540 -2.751 -3.563 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.916 1.282 -3.652 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -4.111 -2.552 -1.153 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -5.484 1.484 -1.244 1.00 0.00 H new ATOM 0 HH TYR A 55 -5.029 0.354 0.654 1.00 0.00 H new ATOM 801 N HIS A 56 -6.872 -3.500 -3.729 1.00 0.00 N ATOM 802 CA HIS A 56 -7.675 -3.960 -2.601 1.00 0.00 C ATOM 803 C HIS A 56 -6.920 -3.781 -1.288 1.00 0.00 C ATOM 804 O HIS A 56 -5.921 -4.456 -1.036 1.00 0.00 O ATOM 805 CB HIS A 56 -8.059 -5.428 -2.787 1.00 0.00 C ATOM 806 CG HIS A 56 -9.133 -5.642 -3.809 1.00 0.00 C ATOM 807 ND1 HIS A 56 -9.702 -6.873 -4.055 1.00 0.00 N ATOM 808 CD2 HIS A 56 -9.742 -4.772 -4.648 1.00 0.00 C ATOM 809 CE1 HIS A 56 -10.614 -6.752 -5.004 1.00 0.00 C ATOM 810 NE2 HIS A 56 -10.658 -5.487 -5.380 1.00 0.00 N ATOM 0 H HIS A 56 -6.000 -4.012 -3.862 1.00 0.00 H new ATOM 0 HA HIS A 56 -8.582 -3.357 -2.562 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -7.173 -5.992 -3.079 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -8.393 -5.831 -1.831 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -9.458 -7.741 -3.579 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -9.545 -3.713 -4.727 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -11.220 -7.552 -5.404 1.00 0.00 H new ATOM 819 N CYS A 57 -7.404 -2.867 -0.453 1.00 0.00 N ATOM 820 CA CYS A 57 -6.775 -2.598 0.835 1.00 0.00 C ATOM 821 C CYS A 57 -6.644 -3.878 1.654 1.00 0.00 C ATOM 822 O CYS A 57 -7.377 -4.848 1.459 1.00 0.00 O ATOM 823 CB CYS A 57 -7.586 -1.561 1.615 1.00 0.00 C ATOM 824 SG CYS A 57 -9.092 -2.227 2.395 1.00 0.00 S ATOM 0 H CYS A 57 -8.230 -2.300 -0.645 1.00 0.00 H new ATOM 0 HA CYS A 57 -5.776 -2.203 0.648 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -6.952 -1.126 2.387 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -7.867 -0.752 0.940 1.00 0.00 H new ATOM 0 HG CYS A 57 -9.886 -2.693 1.477 1.00 0.00 H new ATOM 829 N PRO A 58 -5.687 -3.883 2.595 1.00 0.00 N ATOM 830 CA PRO A 58 -5.438 -5.037 3.464 1.00 0.00 C ATOM 831 C PRO A 58 -6.563 -5.261 4.468 1.00 0.00 C ATOM 832 O PRO A 58 -6.453 -6.103 5.360 1.00 0.00 O ATOM 833 CB PRO A 58 -4.142 -4.663 4.187 1.00 0.00 C ATOM 834 CG PRO A 58 -4.115 -3.173 4.169 1.00 0.00 C ATOM 835 CD PRO A 58 -4.777 -2.763 2.883 1.00 0.00 C ATOM 0 HA PRO A 58 -5.374 -5.967 2.898 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -4.133 -5.047 5.207 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -3.272 -5.081 3.681 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -4.645 -2.763 5.029 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -3.092 -2.801 4.217 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -5.318 -1.823 2.992 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -4.049 -2.621 2.084 1.00 0.00 H new ATOM 843 N ASP A 59 -7.644 -4.504 4.317 1.00 0.00 N ATOM 844 CA ASP A 59 -8.790 -4.621 5.210 1.00 0.00 C ATOM 845 C ASP A 59 -9.968 -5.281 4.499 1.00 0.00 C ATOM 846 O ASP A 59 -10.838 -5.874 5.136 1.00 0.00 O ATOM 847 CB ASP A 59 -9.200 -3.243 5.732 1.00 0.00 C ATOM 848 CG ASP A 59 -9.789 -3.304 7.127 1.00 0.00 C ATOM 849 OD1 ASP A 59 -9.020 -3.525 8.086 1.00 0.00 O ATOM 850 OD2 ASP A 59 -11.019 -3.131 7.261 1.00 0.00 O ATOM 0 H ASP A 59 -7.750 -3.803 3.584 1.00 0.00 H new ATOM 0 HA ASP A 59 -8.500 -5.248 6.053 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -8.330 -2.586 5.736 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -9.929 -2.802 5.052 1.00 0.00 H new ATOM 855 N CYS A 60 -9.989 -5.172 3.175 1.00 0.00 N ATOM 856 CA CYS A 60 -11.060 -5.756 2.376 1.00 0.00 C ATOM 857 C CYS A 60 -10.633 -7.100 1.793 1.00 0.00 C ATOM 858 O CYS A 60 -11.456 -7.993 1.598 1.00 0.00 O ATOM 859 CB CYS A 60 -11.462 -4.802 1.249 1.00 0.00 C ATOM 860 SG CYS A 60 -12.087 -3.192 1.825 1.00 0.00 S ATOM 0 H CYS A 60 -9.276 -4.684 2.632 1.00 0.00 H new ATOM 0 HA CYS A 60 -11.918 -5.919 3.028 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -10.599 -4.635 0.604 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -12.228 -5.280 0.639 1.00 0.00 H new ATOM 0 HG CYS A 60 -11.154 -2.576 2.488 1.00 0.00 H new ATOM 865 N GLU A 61 -9.339 -7.234 1.516 1.00 0.00 N ATOM 866 CA GLU A 61 -8.803 -8.468 0.955 1.00 0.00 C ATOM 867 C GLU A 61 -9.155 -9.664 1.835 1.00 0.00 C ATOM 868 O GLU A 61 -9.159 -10.806 1.376 1.00 0.00 O ATOM 869 CB GLU A 61 -7.284 -8.366 0.798 1.00 0.00 C ATOM 870 CG GLU A 61 -6.605 -9.705 0.564 1.00 0.00 C ATOM 871 CD GLU A 61 -5.096 -9.623 0.687 1.00 0.00 C ATOM 872 OE1 GLU A 61 -4.500 -8.713 0.072 1.00 0.00 O ATOM 873 OE2 GLU A 61 -4.511 -10.467 1.396 1.00 0.00 O ATOM 0 H GLU A 61 -8.644 -6.504 1.671 1.00 0.00 H new ATOM 0 HA GLU A 61 -9.253 -8.616 -0.027 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -7.057 -7.702 -0.036 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.865 -7.907 1.693 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.985 -10.431 1.282 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -6.866 -10.072 -0.429 1.00 0.00 H new ATOM 880 N ALA A 62 -9.450 -9.393 3.102 1.00 0.00 N ATOM 881 CA ALA A 62 -9.805 -10.445 4.046 1.00 0.00 C ATOM 882 C ALA A 62 -11.222 -10.950 3.798 1.00 0.00 C ATOM 883 O ALA A 62 -11.692 -11.867 4.472 1.00 0.00 O ATOM 884 CB ALA A 62 -9.664 -9.942 5.475 1.00 0.00 C ATOM 0 H ALA A 62 -9.450 -8.453 3.498 1.00 0.00 H new ATOM 0 HA ALA A 62 -9.119 -11.279 3.897 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -9.932 -10.738 6.169 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.633 -9.637 5.653 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -10.326 -9.089 5.628 1.00 0.00 H new ATOM 890 N VAL A 63 -11.900 -10.345 2.828 1.00 0.00 N ATOM 891 CA VAL A 63 -13.265 -10.733 2.491 1.00 0.00 C ATOM 892 C VAL A 63 -13.447 -10.845 0.982 1.00 0.00 C ATOM 893 O VAL A 63 -14.024 -11.813 0.486 1.00 0.00 O ATOM 894 CB VAL A 63 -14.289 -9.726 3.048 1.00 0.00 C ATOM 895 CG1 VAL A 63 -15.703 -10.268 2.904 1.00 0.00 C ATOM 896 CG2 VAL A 63 -13.979 -9.401 4.502 1.00 0.00 C ATOM 0 H VAL A 63 -11.526 -9.584 2.261 1.00 0.00 H new ATOM 0 HA VAL A 63 -13.440 -11.707 2.948 1.00 0.00 H new ATOM 0 HB VAL A 63 -14.218 -8.804 2.470 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -16.413 -9.543 3.303 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -15.919 -10.446 1.851 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -15.792 -11.204 3.455 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -14.712 -8.688 4.880 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -14.021 -10.314 5.096 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -12.981 -8.968 4.573 1.00 0.00 H new ATOM 906 N PHE A 64 -12.952 -9.848 0.256 1.00 0.00 N ATOM 907 CA PHE A 64 -13.061 -9.834 -1.198 1.00 0.00 C ATOM 908 C PHE A 64 -11.955 -10.671 -1.835 1.00 0.00 C ATOM 909 O PHE A 64 -12.215 -11.517 -2.689 1.00 0.00 O ATOM 910 CB PHE A 64 -12.995 -8.398 -1.722 1.00 0.00 C ATOM 911 CG PHE A 64 -14.288 -7.648 -1.580 1.00 0.00 C ATOM 912 CD1 PHE A 64 -14.628 -7.048 -0.379 1.00 0.00 C ATOM 913 CD2 PHE A 64 -15.165 -7.544 -2.648 1.00 0.00 C ATOM 914 CE1 PHE A 64 -15.817 -6.356 -0.245 1.00 0.00 C ATOM 915 CE2 PHE A 64 -16.355 -6.854 -2.520 1.00 0.00 C ATOM 916 CZ PHE A 64 -16.683 -6.260 -1.317 1.00 0.00 C ATOM 0 H PHE A 64 -12.472 -9.039 0.651 1.00 0.00 H new ATOM 0 HA PHE A 64 -14.023 -10.269 -1.469 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -12.212 -7.860 -1.187 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -12.708 -8.416 -2.773 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.956 -7.122 0.463 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -14.915 -8.008 -3.591 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -16.069 -5.891 0.697 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -17.029 -6.779 -3.361 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.614 -5.722 -1.215 1.00 0.00 H new ATOM 926 N GLY A 65 -10.718 -10.428 -1.411 1.00 0.00 N ATOM 927 CA GLY A 65 -9.591 -11.165 -1.950 1.00 0.00 C ATOM 928 C GLY A 65 -8.466 -10.256 -2.403 1.00 0.00 C ATOM 929 O GLY A 65 -8.318 -9.131 -1.926 1.00 0.00 O ATOM 0 H GLY A 65 -10.477 -9.734 -0.704 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -9.215 -11.853 -1.193 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -9.926 -11.770 -2.792 1.00 0.00 H new ATOM 933 N PRO A 66 -7.648 -10.746 -3.346 1.00 0.00 N ATOM 934 CA PRO A 66 -6.516 -9.986 -3.884 1.00 0.00 C ATOM 935 C PRO A 66 -6.964 -8.810 -4.745 1.00 0.00 C ATOM 936 O PRO A 66 -8.157 -8.619 -4.980 1.00 0.00 O ATOM 937 CB PRO A 66 -5.768 -11.016 -4.734 1.00 0.00 C ATOM 938 CG PRO A 66 -6.805 -12.016 -5.116 1.00 0.00 C ATOM 939 CD PRO A 66 -7.765 -12.079 -3.960 1.00 0.00 C ATOM 0 HA PRO A 66 -5.909 -9.545 -3.093 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -5.321 -10.554 -5.614 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -4.958 -11.481 -4.172 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -7.316 -11.718 -6.032 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -6.356 -12.991 -5.304 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -8.783 -12.280 -4.294 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -7.498 -12.869 -3.258 1.00 0.00 H new ATOM 947 N SER A 67 -5.999 -8.024 -5.214 1.00 0.00 N ATOM 948 CA SER A 67 -6.296 -6.864 -6.047 1.00 0.00 C ATOM 949 C SER A 67 -6.261 -7.235 -7.526 1.00 0.00 C ATOM 950 O SER A 67 -5.400 -7.998 -7.966 1.00 0.00 O ATOM 951 CB SER A 67 -5.296 -5.740 -5.767 1.00 0.00 C ATOM 952 OG SER A 67 -3.983 -6.122 -6.139 1.00 0.00 O ATOM 0 H SER A 67 -5.006 -8.169 -5.031 1.00 0.00 H new ATOM 0 HA SER A 67 -7.300 -6.517 -5.801 1.00 0.00 H new ATOM 0 HB2 SER A 67 -5.587 -4.845 -6.316 1.00 0.00 H new ATOM 0 HB3 SER A 67 -5.318 -5.485 -4.707 1.00 0.00 H new ATOM 0 HG SER A 67 -3.363 -5.387 -5.952 1.00 0.00 H new ATOM 958 N ILE A 68 -7.202 -6.688 -8.289 1.00 0.00 N ATOM 959 CA ILE A 68 -7.278 -6.960 -9.719 1.00 0.00 C ATOM 960 C ILE A 68 -6.124 -6.301 -10.467 1.00 0.00 C ATOM 961 O ILE A 68 -5.603 -5.271 -10.041 1.00 0.00 O ATOM 962 CB ILE A 68 -8.610 -6.466 -10.315 1.00 0.00 C ATOM 963 CG1 ILE A 68 -9.781 -6.894 -9.428 1.00 0.00 C ATOM 964 CG2 ILE A 68 -8.787 -6.998 -11.729 1.00 0.00 C ATOM 965 CD1 ILE A 68 -9.769 -8.366 -9.080 1.00 0.00 C ATOM 0 H ILE A 68 -7.922 -6.054 -7.941 1.00 0.00 H new ATOM 0 HA ILE A 68 -7.214 -8.042 -9.838 1.00 0.00 H new ATOM 0 HB ILE A 68 -8.590 -5.377 -10.357 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -9.761 -6.311 -8.507 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -10.716 -6.656 -9.935 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -9.733 -6.640 -12.137 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -7.966 -6.648 -12.355 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -8.789 -8.088 -11.710 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -10.627 -8.598 -8.450 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -9.821 -8.957 -9.995 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -8.850 -8.606 -8.545 1.00 0.00 H new ATOM 977 N MET A 69 -5.730 -6.903 -11.584 1.00 0.00 N ATOM 978 CA MET A 69 -4.639 -6.373 -12.393 1.00 0.00 C ATOM 979 C MET A 69 -5.099 -6.114 -13.824 1.00 0.00 C ATOM 980 O MET A 69 -5.800 -6.933 -14.420 1.00 0.00 O ATOM 981 CB MET A 69 -3.457 -7.344 -12.393 1.00 0.00 C ATOM 982 CG MET A 69 -2.896 -7.618 -11.007 1.00 0.00 C ATOM 983 SD MET A 69 -1.134 -7.999 -11.033 1.00 0.00 S ATOM 984 CE MET A 69 -0.434 -6.386 -10.688 1.00 0.00 C ATOM 0 H MET A 69 -6.150 -7.758 -11.949 1.00 0.00 H new ATOM 0 HA MET A 69 -4.322 -5.426 -11.955 1.00 0.00 H new ATOM 0 HB2 MET A 69 -3.771 -8.286 -12.842 1.00 0.00 H new ATOM 0 HB3 MET A 69 -2.665 -6.940 -13.023 1.00 0.00 H new ATOM 0 HG2 MET A 69 -3.066 -6.749 -10.372 1.00 0.00 H new ATOM 0 HG3 MET A 69 -3.437 -8.451 -10.559 1.00 0.00 H new ATOM 0 HE1 MET A 69 0.654 -6.457 -10.671 1.00 0.00 H new ATOM 0 HE2 MET A 69 -0.740 -5.683 -11.463 1.00 0.00 H new ATOM 0 HE3 MET A 69 -0.790 -6.035 -9.719 1.00 0.00 H new ATOM 994 N LYS A 70 -4.701 -4.970 -14.372 1.00 0.00 N ATOM 995 CA LYS A 70 -5.071 -4.604 -15.733 1.00 0.00 C ATOM 996 C LYS A 70 -4.632 -5.677 -16.724 1.00 0.00 C ATOM 997 O LYS A 70 -4.023 -6.675 -16.343 1.00 0.00 O ATOM 998 CB LYS A 70 -4.444 -3.259 -16.110 1.00 0.00 C ATOM 999 CG LYS A 70 -4.873 -2.115 -15.208 1.00 0.00 C ATOM 1000 CD LYS A 70 -4.802 -0.779 -15.929 1.00 0.00 C ATOM 1001 CE LYS A 70 -4.680 0.378 -14.950 1.00 0.00 C ATOM 1002 NZ LYS A 70 -4.613 1.691 -15.649 1.00 0.00 N ATOM 0 H LYS A 70 -4.122 -4.280 -13.893 1.00 0.00 H new ATOM 0 HA LYS A 70 -6.157 -4.517 -15.776 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -3.358 -3.351 -16.075 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -4.711 -3.019 -17.139 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -5.891 -2.288 -14.859 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -4.234 -2.087 -14.325 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -3.948 -0.775 -16.606 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -5.695 -0.647 -16.541 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -5.533 0.371 -14.271 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -3.786 0.245 -14.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -4.530 2.454 -14.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -3.785 1.708 -16.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -5.477 1.830 -16.211 1.00 0.00 H new